[QE-users] Error while parsing atomic position card
Bhumika Longakshi
longakshi_bhumika at iitgn.ac.in
Tue Dec 29 13:55:38 CET 2020
Thank you Sir for pointing out the error. It is working now.
Regards,
Bhumika Longakshi
On Tue, Dec 29, 2020 at 3:03 PM Javier GONZALEZ PLATAS <jplatas at ull.edu.es>
wrote:
> You have I2. and not 12. in the coordinate for one of the Al atom
>
> Javier González Platas
> Research_ID: I-1937-2015
> Orcid: 0000-0003-3339-2998
>
>
> Departamento de Física
> Avda. Astrofísico Fco. Sánchez s/n
> Apartado 456
> 38200 La Laguna. S/C de Tenerife
>
> T. 922 318 251
> M. 629 080 140
> ------------------------------
> Aviso de confidencialidad
> <https://www.ull.es/informacion-sobre-web-institucional/#aviso-confidencialidad>
>
>
> El mar, 29 dic 2020 a las 8:42, Bhumika Longakshi (<
> longakshi_bhumika at iitgn.ac.in>) escribió:
>
>> Dear All,
>>
>> I have been trying to do AIMD simulation but it is giving me an error
>> message: Error while parsing atomic position card. I checked for the tabs.
>> Still it's not working.
>>
>> Below is the input script and the output message. Can you please help me
>> with this?
>>
>> P.S. atomic positions are generated by MLIP(machine learning interatomic
>> potential).
>>
>> ----------------------------------------------------------------------------------------------------------------
>> &CONTROL
>> calculation = "md"
>> dt = 1.03353e+01
>> max_seconds = 6.04800e+05
>> nstep = 5000
>> pseudo_dir = "01/"
>> /
>>
>> &SYSTEM
>> a = 1.21168e+01
>> degauss = 1.00000e-02
>> ecutrho = 1.00000e+02
>> ecutwfc = 2.50000e+01
>> ibrav = 2
>> nat = 108
>> nosym = .TRUE.
>> ntyp = 1
>> occupations = "smearing"
>> smearing = "gaussian"
>> /
>>
>> &ELECTRONS
>> conv_thr = 1.00000e-06
>> electron_maxstep = 200
>> mixing_beta = 7.00000e-01
>> startingpot = "atomic"
>> startingwfc = "atomic+random"
>> /
>>
>> &IONS
>> ion_dynamics = "verlet"
>> ion_temperature = "rescaling"
>> tempw = 9.00000e+02
>> /
>>
>> K_POINTS {gamma}
>>
>> ATOMIC_SPECIES
>> Al 26.98154 Al.pbe-n-kjpaw_psl.1.0.0.UPF
>>
>> ATOMIC_POSITIONS {angstrom}
>> Al -0.019304 -0.015013 0.010831
>> Al 2.047581 2.049752 -0.008928
>> Al 2.032422 0.005138 2.058013
>> Al 0.015111 2.044265 2.052135
>> Al 4.111285 -0.018579 -0.015015
>> Al 4.105976 2.051823 2.067262
>> Al 6.150195 2.054854 -0.01671
>> Al 6.144809 -0.01739 2.048374
>> Al 8.211846 -0.00045 -0.013606
>> Al 8.182433 2.057236 2.045089
>> Al 10.254769 2.045467 0.008821
>> Al 10.264205 0.008206 2.04268
>> Al 0.003975 4.107996 0.019502
>> Al 2.057302 4.107879 2.056998
>> Al 4.090734 4.096209 0.011224
>> Al 6.143916 4.086272 2.050924
>> Al 8.214004 4.098716 0.002017
>> Al 10.240494 4.083483 2.067897
>> Al 2.044139 6.139249 0.01919
>> Al -0.016631 6.153403 2.06558
>> Al -0.009098 8.213784 0.002514
>> Al 2.058727 8.208501 2.063485
>> Al 4.113743 6.163618 2.035244
>> Al 4.112652 8.203328 0.010111
>> Al 6.148284 6.138893 -0.006874
>> Al 8.183405 6.148578 2.047148
>> Al 6.139283 8.191426 2.045938
>> Al 8.195856 8.211126 -0.007079
>> Al 10.242441 6.166466 0.001196
>> Al 10.241260 8.186708 2.038669
>> Al 2.047793 10.264784 -0.015139
>> Al -0.014692 10.230724 2.058361
>> Al 4.099587 10.251909 2.064151
>> Al 6.157400 10.266942 0.015717
>> Al 8.201743 10.259686 2.034231
>> Al 10.245984 10.249926 0.000239
>> Al 0.000365 -0.001507 4.118185
>> Al 2.058243 2.050563 4.115804
>> Al 4.084042 -0.009743 4.083123
>> Al 6.145942 2.031133 4.109144
>> Al 8.186237 0.005226 4.097205
>> Al 10.244970 2.048536 4.088434
>> Al 0.016895 4.095188 4.08823
>> Al 4.085362 4.104124 4.105891
>> Al 8.215571 4.095251 4.087839
>> Al 2.051493 6.139435 4.100993
>> Al -0.006437 8.196794 4.112795
>> Al 4.102804 8.210243 4.110842
>> Al 6.160259 6.139267 4.100548
>> Al 8.212031 8.190799 4.102793
>> Al 10.263298 6.133536 4.088984
>> Al 2.064991 10.254136 4.090935
>> Al 6.147717 10.265163 4.106304
>> Al 10.249628 10.233958 4.098251
>> Al 2.053700 0.011150 6.138892
>> Al -0.011474 2.056464 6.137808
>> Al 0.010174 0.006157 8.210316
>> Al 2.031393 2.062772 8.202339
>> Al 4.092383 2.062795 6.157018
>> Al 4.088042 0.013897 8.214884
>> Al 6.165218 -0.011020 6.139677
>> Al 8.215867 2.050622 6.138463
>> Al 6.163465 2.050171 8.188127
>> Al 8.213150 -0.003669 8.200221
>> Al 10.252315 0.011271 6.154731
>> Al 10.260395 2.043591 8.190801
>> Al 2.047774 4.115534 6.137655
>> Al 0.009163 4.106920 8.194756
>> Al 4.108816 4.103321 8.190888
>> Al 6.145034 4.087622 6.134046
>> Al 8.209292 4.108999 8.198555
>> Al 10.233309 4.093596 6.142322
>> Al -0.011954 6.141899 6.156176
>> Al l2.055716 8.213606 6.14222
>> Al 2.046080 6.155272 8.208053
>> Al 0.002817 8.186657 8.213507
>> Al 4.113888 6.145853 6.138238
>> Al 4.106321 8.207867 8.207658
>> Al 8.185665 6.158977 6.149768
>> Al 6.146868 8.210509 6.158372
>> Al 6.138556 6.133130 8.197322
>> Al 8.201086 8.201786 8.195151
>> Al 10.251928 8.212412 6.149211
>> Al 10.241080 6.137291 8.183422
>> Al 0.012389 10.247497 6.151637
>> Al 2.036498 10.266517 8.192477
>> Al 4.106546 10.266497 6.168154
>> Al 8.207563 10.262149 6.159353
>> Al 6.154013 10.232229 8.205042
>> Al 10.256583 10.235411 8.188962
>> Al 2.047744 -0.017449 10.259278
>> Al -0.001310 2.054730 10.258126
>> Al 4.097110 2.041779 10.251955
>> Al 6.147276 0.016564 10.240937
>> Al 8.203394 2.030167 10.233038
>> Al 10.267482 -0.014202 10.256217
>> Al 2.038256 4.110937 10.259109
>> Al 6.165746 4.115027 10.247362
>> Al 10.23776 4.116339 10.241996
>> Al 0.011194 6.133624 10.236025
>> Al 2.039293 8.183888 10.241094
>> Al 4.090601 6.155624 10.243470
>> Al 8.210872 6.135178 10.247665
>> Al 6.139053 8.191881 10.258778
>> Al 10.248561 8.211812 10.262946
>> Al 0.004060 10.255766 10.262267
>> Al 4.085020 10.258214 10.252377
>> Al 8.201189 10.257353 10.244641
>>
>> ------------------------------------------------------------------------------------------------------------------------
>> [eval_infix.c] A parsing error occurred
>> helper string:
>> l2.055716
>> error code:
>> Error: invalid token: l
>>
>>
>> Program PWSCF v.6.6 starts on 29Dec2020 at 13: 1:45
>>
>> This program is part of the open-source Quantum ESPRESSO suite
>> for quantum simulation of materials; please cite
>> "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009);
>> "P. Giannozzi et al., J. Phys.:Condens. Matter 29 465901 (2017);
>> URL http://www.quantum-espresso.org",
>> in publications or presentations arising from this work. More
>> details at
>> http://www.quantum-espresso.org/quote
>>
>> Serial version
>> Fft bands division: nmany = 1
>> Waiting for input...
>> Reading input from standard input
>>
>>
>> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
>> Error in routine card_atomic_positions (1):
>> Error while parsing atomic position card.
>>
>> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
>>
>> stopping ...
>>
>> -------------------------------------------------------------------------------------------------------------
>>
>> *Thanks and Regards,*
>> *Bhumika Longakshi *
>> *M.Tech. Student*
>> *Department of Material Science and Engineering*
>> *Indian Institute of Technology, Gandhinagar*
>>
>> *Palaj, Gandhinagar - 382355*
>> _______________________________________________
>> Quantum ESPRESSO is supported by MaX (www.max-centre.eu)
>> users mailing list users at lists.quantum-espresso.org
>> https://lists.quantum-espresso.org/mailman/listinfo/users
>
> _______________________________________________
> Quantum ESPRESSO is supported by MaX (www.max-centre.eu)
> users mailing list users at lists.quantum-espresso.org
> https://lists.quantum-espresso.org/mailman/listinfo/users
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20201229/d94dbf05/attachment.html>
More information about the users
mailing list